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CHEMBLOCK-ZINC04772004

 MMsINC code: MMs00578642
Type: Neutral
Formula: C18H17N3OS
SMILES:   s1c(C(=O)c2ccc(cc2)C)c(nc1NCc1ccccc1)N
InChI:   InChI=1/C18H17N3OS/c1-12-7-9-14(10-8-12)15(22)16-17(19)21-18(23-16)20-11-13-5-3-2-4-6-13/h2-10H,11,19H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=60.1174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.42 g/mol  logS: -5.1524  SlogP: 4.14322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384433  Sterimol/B1: 2.12423  Sterimol/B2: 3.61788  Sterimol/B3: 3.73303
  Sterimol/B4: 8.50888  Sterimol/L: 17.9412 
 
 Surface and Volume Properties
  Accessible surface: 592.702  Positive charged surface: 350.141  Negative charged surface: 242.561  Volume: 307.875
  Hydrophobic surface: 455.559  Hydrophilic surface: 137.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.